[(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate

C31H44O6Sn — CID 23240885

IUPAC[(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate
SMILESCCCC[Sn](CCCC)(CCCC)C1O[C@H](COC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C19H17O6.3C4H9.Sn/c20-18(14-7-3-1-4-8-14)22-11-16-17(25-13-24-16)12-23-19(21)15-9-5-2-6-10-15;3*1-3-4-2;/h1-10,13,16-17H,11-12H2;3*1,3-4H2,2H3;/t16-,17-;;;;/m1..../s1
InChIKeyWPIVIOIAZOEDDQ-GKGBHRSSSA-N
MW631.40 g/mol
LogP7.20
Rot. Bonds16

About [(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate

[(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate (PubChem CID 23240885) has the molecular formula C31H44O6Sn and a molecular weight of 631.40 g/mol. Its IUPAC name is [(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate
PubChem CID23240885
Molecular FormulaC31H44O6Sn
Molecular Weight631.40 g/mol
Exact Mass632.22
IUPAC Name[(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate
SMILESCCCC[Sn](CCCC)(CCCC)C1O[C@H](COC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C19H17O6.3C4H9.Sn/c20-18(14-7-3-1-4-8-14)22-11-16-17(25-13-24-16)12-23-19(21)15-9-5-2-6-10-15;3*1-3-4-2;/h1-10,13,16-17H,11-12H2;3*1,3-4H2,2H3;/t16-,17-;;;;/m1..../s1
InChIKeyWPIVIOIAZOEDDQ-GKGBHRSSSA-N
XLogP7.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.40
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate with MolForge

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Related Compounds

[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(4R,5R)-5-(benzoyloxymethyl)-2-methoxy-1,3-dioxolan-4-yl]methyl benzoate
CID 10547255
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[(3R,5S,6R)-3,4,5-tributoxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 118120279
[(1S,2R,4S,5S)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 11057178
[(6R)-4-benzoyloxy-3,5-dibutoxy-6-methyloxan-2-yl]methyl benzoate
CID 70328530
(111C)butyl benzoate
CID 11994383
5-tributylstannylpentyl benzoate
CID 11533119
7-(3-octyloxiran-2-yl)heptyl benzoate
CID 101321651
2-(3-tetradecyloxiran-2-yl)ethyl benzoate
CID 101321661
butyl (1S,3R,5R,7R,8S)-7-(benzoyloxymethyl)-3,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octane-3-carboxylate
CID 57333160
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate?
The IUPAC name of [(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate (CID 23240885) is [(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate.
What is the SMILES notation for [(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate?
The canonical SMILES for [(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate is CCCC[Sn](CCCC)(CCCC)C1O[C@H](COC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O1.
What is the InChIKey of [(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate?
The InChIKey is WPIVIOIAZOEDDQ-GKGBHRSSSA-N. The full InChI is InChI=1S/C19H17O6.3C4H9.Sn/c20-18(14-7-3-1-4-8-14)22-11-16-17(25-13-24-16)12-23-19(21)15-9-5-2-6-10-15;3*1-3-4-2;/h1-10,13,16-17H,11-12H2;3*1,3-4H2,2H3;/t16-,17-;;;;/m1..../s1.
What are the key properties of [(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate?
[(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate has a molecular weight of 631.40 g/mol, XLogP of 7.20, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-(benzoyloxymethyl)-2-tributylstannyl-1,3-dioxolan-4-yl]methyl benzoate is sourced from PubChem (CID 23240885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).